My research addresses the theoretical investigation of the nitrogen reduction reaction (NRR) over MXenes, a class of two-dimensional metal carbides and nitrides. The NRR offers a sustainable alternative to the conventional Haber-Bosch process for ammonia production. However, the implementation of NRR on larger scales faces significant limitations because the transfer of six proton–electron pairs to activate a single nitrogen molecule results in low intrinsic activity of electrocatalysts. In addition, selectivity is a pressing issue since the hydrogen evolution reaction (HER) occurs in the same cathodic potential range. To comprehend the competing NRR and HER at the atomic level, I apply density functional theory (DFT) calculations to model the elementary steps of various reaction pathways, analyzed through free energy diagrams and descriptor-based analysis for activity and selectivity assessment. This methodology could allow me to identify limiting factors for active and selective NRR, which can serve as a guide for the rational design of two-dimensional materials for application in electrocatalysis.

My position is funded by the NRW Return Grant from the Federal State of North Rhine-Westphalia (NRW), which was awarded to Prof. Exner.